[(2R)-1,1-difluoro-3-[2-fluoro-5-[[3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyridine-2-carbonyl]amino]phenyl]-2-methylpropan-2-yl] N'-methylcarbamimidothioate

C23H24F3N5O3S — CID 126488585

About [(2R)-1,1-difluoro-3-[2-fluoro-5-[[3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyridine-2-carbonyl]amino]phenyl]-2-methylpropan-2-yl] N'-methylcarbamimidothioate

[(2R)-1,1-difluoro-3-[2-fluoro-5-[[3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyridine-2-carbonyl]amino]phenyl]-2-methylpropan-2-yl] N'-methylcarbamimidothioate (PubChem CID 126488585) has the molecular formula C23H24F3N5O3S and a molecular weight of 507.54 g/mol. Its IUPAC name is [(2R)-1,1-difluoro-3-[2-fluoro-5-[[3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyridine-2-carbonyl]amino]phenyl]-2-methylpropan-2-yl] N'-methylcarbamimidothioate.

Molecular Properties

• Compound Name: [(2R)-1,1-difluoro-3-[2-fluoro-5-[[3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyridine-2-carbonyl]amino]phenyl]-2-methylpropan-2-yl] N'-methylcarbamimidothioate
• PubChem CID: 126488585
• Molecular Formula: C23H24F3N5O3S
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.16
• IUPAC Name: [(2R)-1,1-difluoro-3-[2-fluoro-5-[[3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyridine-2-carbonyl]amino]phenyl]-2-methylpropan-2-yl] N'-methylcarbamimidothioate
• SMILES: C/N=C(\N)S[C@](C)(Cc1cc(NC(=O)c2ncc(OCc3ncco3)cc2C)ccc1F)C(F)F
• InChI: InChI=1S/C23H24F3N5O3S/c1-13-8-16(34-12-18-29-6-7-33-18)11-30-19(13)20(32)31-15-4-5-17(24)14(9-15)10-23(2,21(25)26)35-22(27)28-3/h4-9,11,21H,10,12H2,1-3H3,(H2,27,28)(H,31,32)/t23-/m1/s1
• InChIKey: JCOLOINYRMQNGN-HSZRJFAPSA-N
• XLogP: 4.59
• TPSA: 115.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1-difluoro-3-[2-fluoro-5-[[3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyridine-2-carbonyl]amino]phenyl]-2-methylpropan-2-yl] N'-methylcarbamimidothioate?

The IUPAC name of [(2R)-1,1-difluoro-3-[2-fluoro-5-[[3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyridine-2-carbonyl]amino]phenyl]-2-methylpropan-2-yl] N'-methylcarbamimidothioate (CID 126488585) is [(2R)-1,1-difluoro-3-[2-fluoro-5-[[3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyridine-2-carbonyl]amino]phenyl]-2-methylpropan-2-yl] N'-methylcarbamimidothioate.

What is the SMILES notation for [(2R)-1,1-difluoro-3-[2-fluoro-5-[[3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyridine-2-carbonyl]amino]phenyl]-2-methylpropan-2-yl] N'-methylcarbamimidothioate?

The canonical SMILES for [(2R)-1,1-difluoro-3-[2-fluoro-5-[[3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyridine-2-carbonyl]amino]phenyl]-2-methylpropan-2-yl] N'-methylcarbamimidothioate is C/N=C(\N)S[C@](C)(Cc1cc(NC(=O)c2ncc(OCc3ncco3)cc2C)ccc1F)C(F)F.

What is the InChIKey of [(2R)-1,1-difluoro-3-[2-fluoro-5-[[3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyridine-2-carbonyl]amino]phenyl]-2-methylpropan-2-yl] N'-methylcarbamimidothioate?

The InChIKey is JCOLOINYRMQNGN-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H24F3N5O3S/c1-13-8-16(34-12-18-29-6-7-33-18)11-30-19(13)20(32)31-15-4-5-17(24)14(9-15)10-23(2,21(25)26)35-22(27)28-3/h4-9,11,21H,10,12H2,1-3H3,(H2,27,28)(H,31,32)/t23-/m1/s1.

What are the key properties of [(2R)-1,1-difluoro-3-[2-fluoro-5-[[3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyridine-2-carbonyl]amino]phenyl]-2-methylpropan-2-yl] N'-methylcarbamimidothioate?

[(2R)-1,1-difluoro-3-[2-fluoro-5-[[3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyridine-2-carbonyl]amino]phenyl]-2-methylpropan-2-yl] N'-methylcarbamimidothioate has a molecular weight of 507.54 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1,1-difluoro-3-[2-fluoro-5-[[3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyridine-2-carbonyl]amino]phenyl]-2-methylpropan-2-yl] N'-methylcarbamimidothioate is sourced from PubChem (CID 126488585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).